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Compound Detail

CHEMBL1305184

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CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1305184
Phase Preclinical
Structure Type MOL
InChI Key GZMLOYHLICCMMS-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
1.97
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2S
MW 330.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.83

Activity Summary

IC50 7 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.91 5.5625 1220.0 4
Interleukin-8
CHEMBL2157
 IC50 5.48 5.48 3310.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 4.74 4.74 18100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1220.0 nM 5.91 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1990.0 nM 5.7 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... -
Interleukin-8 IC50 = 3310.0 nM 5.48 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 18100.0 nM 4.74 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 18490.0 nM 4.73 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using DAP as an... -

Literature References

PubMed DOI Target Context # Activities
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 1 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 2 1
24707857 10.1021/jm401841p Unchecked 1

Data from ChEMBL 36 via Core Engine